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CHEMBRIDGE-ZINC02088868

 MMsINC code: MMs00702144
Type: Neutral
Formula: C21H21BrN2O2
SMILES:   Brc1cc2c(nc(cc2C(=O)NCCCOC)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C21H21BrN2O2/c1-14-4-6-15(7-5-14)20-13-18(21(25)23-10-3-11-26-2)17-12-16(22)8-9-19(17)24-20/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.315 g/mol  logS: -6.42345  SlogP: 4.73902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100087  Sterimol/B1: 2.24752  Sterimol/B2: 2.47089  Sterimol/B3: 2.51071
  Sterimol/B4: 13.6727  Sterimol/L: 17.0844 
 
 Surface and Volume Properties
  Accessible surface: 685.796  Positive charged surface: 391.812  Negative charged surface: 283.363  Volume: 367.25
  Hydrophobic surface: 623.504  Hydrophilic surface: 62.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.